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MATERIALS TRANSACTIONS
Vol. 45 (2004) No. 5 P 1422-1428

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http://doi.org/10.2320/matertrans.45.1422


We propose a new way to reduce the number of iterations required to reach self-consistency in electronic-structure calculations in the framework of the plane-wave pseudopotential method. A prediction operator is derived from the procedure to solve the Kohn-Sham equation approximately on the basis of a second-variational approach, and then combined with a variant of Broyden's algorithm. The self-consistency is reached quite efficiently not only for semiconductor surfaces but also for intermetallic compounds either with large density of states around the Fermi level or near a threshold for the occurrence of the magnetic moment. When the magnetic moment emerges, it converges more smoothly with our prediction operator than otherwise.

Copyright © 2004 The Japan Institute of Metals and Materials

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